| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCN(CC(=O)c1c(c(n(c1C)CC)C(=O)OC)C)C(=O)c2ccc(cc2)C(C)(C)C |
| Molar mass | 440.26751 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.81346 |
| Number of basis functions | 552 |
| Zero Point Vibrational Energy | 0.626781 |
| InChI | InChI=1/C26H36N2O4/c1-9-15-27(24(30)19-11-13-20(14-12-19)26(5,6)7)16-21(29)22-17(3)23(25(31)32-8)28(10-2)18(22)4/h11-14H,9-10,15-16H2,1-8H3 |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1413.295606 |
| Input SMILES | CCCN(C(=O)c1ccc(cc1)C(C)(C)C)CC(=O)c1c(C)c(n(c1C)CC)C(=O)OC |
| Number of orbitals | 552 |
| Number of virtual orbitals | 433 |
| Standard InChI | InChI=1S/C26H36N2O4/c1-9-15-27(24(30)19-11-13-20(14-12-19)26(5,6)7)16-21(29)22-17(3)23(25(31)32-8)28(10-2)18(22)4/h11-14H,9-10,15-16H2,1-8H3 |
| Total Energy | -1413.262807 |
| Entropy | 3.412108D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1413.261862 |
| Standard InChI Key | InChIKey=LSPPKJPWHBSTCP-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCN(CC(=O)[C]1[C](C)[C](N(CC)[C]1C)C(=O)OC)C(=O)[C]2[CH][CH][C]([CH][CH]2)C(C)(C)C |
| SMILES | CCCN(C(=O)[C]1[CH][CH][C]([CH][CH]1)C(C)(C)C)CC(=O)[C]1[C]([C]([N]([C]1C)CC)C(=O)OC)C |
| Gibbs energy | -1413.363594 |
| Thermal correction to Energy | 0.65958 |
| Thermal correction to Enthalpy | 0.660525 |
| Thermal correction to Gibbs energy | 0.558793 |
